5-(3-fluoro-4-methoxybenzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 655288
• 分子式: C15H16FN3O5S
• 平均质量: 369.3680432
• 单一同位素质量: 369.07946985
• SMILES: c12c(nn(c1CCN(S(=O)(=O)c1cc(c(cc1)OC)F)C2)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C15H16FN3O5S/c1-18-12-5-6-19(8-10(12)14(17-18)15(20)21)25(22,23)9-3-4-13(24-2)11(16)7-9/h3-4,7H,5-6,8H2,1-2H3,(H,20,21)
• InChIKey: UVSKWMDAJXGFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methoxybenzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-fluoro-4-methoxybenzenesulfonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(3-fluoro-4-methoxyphenyl)sulfonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1318488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4029764
• LogD (pH = 7.4): -2.5181582
• Log P: 0.93861395
• 摩尔折射率: 98.3866 cm^3
• 极化性: 33.332493 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 3